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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.7596353     -137.0250709     0.2654356     0.0000000 137.0250709
cm-1   5262.9     5177.4     85.5      
eV -3721.419 0.653 -3720.766 -3728.642 0.642 -3728.000 7.223 0.011 7.233 0.000 3728.642
A scaling factor of 0.8831 was used for the vibrational zero-point energy (VZPE).